Task 38585127

Name PFKFB3_A17_A37_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-4-5-RND5138_0
Workunit 31548556
Created 18 Dec 2025, 22:50:58 UTC
Sent 18 Dec 2025, 22:51:02 UTC
Report deadline 23 Dec 2025, 22:51:02 UTC
Received 19 Dec 2025, 3:42:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 608298
Run time 4 hours 50 min 52 sec
CPU time 4 hours 50 min 52 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,507.57 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 800.54 MB
Peak swap size 10.06 GB
Peak disk usage 3.70 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
00:53:32 (17640): wrapper (7.9.26016): starting
00:53:32 (17640): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A37_0.pdb
QB_A17_A37_0.xml
QB_A17_A37_equil.pdb
QB_A17_A37.inpcrd
QB_A17_A37_input.yaml
QB_A17_A37_mdlambda.pdb
QB_A17_A37_min.pdb
QB_A17_A37_npt.pdb
QB_A17_A37.pdb
QB_A17_A37.prmtop
QB_A17_A37_sys.xml
QB_A17_A37_therm.pdb
run.bat
run.sh
00:53:34 (17640): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:53:34 (17640): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\1\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\1\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
05:40:55 (17640): C:/Windows/system32/cmd.exe exited; CPU time 17452.671875
05:40:55 (17640): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 bytes in 8 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 270240291 bytes.
Dumping objects ->
{3835591} normal block at 0x0000022061774F90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835580} normal block at 0x0000022061774C80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835569} normal block at 0x0000022061774DD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835558} normal block at 0x00000220617750E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835547} normal block at 0x00000220616A6C70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835516} normal block at 0x000002206349C280, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835505} normal block at 0x0000022061694910, 255 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835502} normal block at 0x000002206169E040, 8 bytes long.
 Data: <  &#204;a    > 00 00 CC 61 20 02 00 00 
{3834718} normal block at 0x0000022061694690, 255 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000002206169D9B0, 8 bytes long.
 Data: < rRc    > 20 72 52 63 20 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000220616947D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000220616951A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x00000220616A89C0, 16 bytes long.
 Data: <&#200;&#154;ja            > C8 9A 6A 61 20 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000220616A8F10, 16 bytes long.
 Data: <&#160;&#154;ja            > A0 9A 6A 61 20 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000220616A47D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x00000220616A8970, 16 bytes long.
 Data: <x&#154;ja            > 78 9A 6A 61 20 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000220616A8920, 16 bytes long.
 Data: <P&#154;ja            > 50 9A 6A 61 20 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000220616A94B0, 16 bytes long.
 Data: <(&#154;ja            > 28 9A 6A 61 20 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000220616A8C90, 16 bytes long.
 Data: < &#154;ja            > 00 9A 6A 61 20 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000220616A6DC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x00000220616A8BF0, 16 bytes long.
 Data: <&#248;-ia            > F8 2D 69 61 20 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000220616A4C50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x00000220616A8B50, 16 bytes long.
 Data: <&#208;-ia            > D0 2D 69 61 20 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000220616A9460, 16 bytes long.
 Data: <&#168;-ia            > A8 2D 69 61 20 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000220616A9320, 16 bytes long.
 Data: <&#128;-ia            > 80 2D 69 61 20 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000220616A88D0, 16 bytes long.
 Data: <X-ia            > 58 2D 69 61 20 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000220616A9410, 16 bytes long.
 Data: <0-ia            > 30 2D 69 61 20 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000220616A9140, 16 bytes long.
 Data: < -ia            > 08 2D 69 61 20 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000220616A44D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x00000220616A8880, 16 bytes long.
 Data: <&#224;,ia            > E0 2C 69 61 20 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022061692CE0, 320 bytes long.
 Data: <&#128; ja    &#208;Dja    > 80 88 6A 61 20 02 00 00 D0 44 6A 61 20 02 00 00 
{276} normal block at 0x00000220616A9280, 16 bytes long.
 Data: <&#224; ja            > E0 99 6A 61 20 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000220616A8EC0, 16 bytes long.
 Data: <&#184; ja            > B8 99 6A 61 20 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000220616A4F50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x00000220616A8B00, 16 bytes long.
 Data: <&#144; ja            > 90 99 6A 61 20 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000220616A48F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x00000220616A8830, 16 bytes long.
 Data: <&#216; ja            > D8 98 6A 61 20 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000220616A87E0, 16 bytes long.
 Data: <&#176; ja            > B0 98 6A 61 20 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000220616A8E70, 16 bytes long.
 Data: <  ja            > 88 98 6A 61 20 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000220616A8E20, 16 bytes long.
 Data: <` ja            > 60 98 6A 61 20 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000220616A9230, 16 bytes long.
 Data: <8 ja            > 38 98 6A 61 20 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000220616A91E0, 16 bytes long.
 Data: <  ja            > 10 98 6A 61 20 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000220616A96E0, 16 bytes long.
 Data: <Pmja            > 50 6D 6A 61 20 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000220616A6D50, 40 bytes long.
 Data: <&#224;&#150;ja    &#128;&#194;Ic    > E0 96 6A 61 20 02 00 00 80 C2 49 63 20 02 00 00 
{262} normal block at 0x00000220616A9190, 16 bytes long.
 Data: <&#240;&#151;ja            > F0 97 6A 61 20 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000220616A8AB0, 16 bytes long.
 Data: <&#200;&#151;ja            > C8 97 6A 61 20 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000220616A4890, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x00000220616A9690, 16 bytes long.
 Data: <&#160;&#151;ja            > A0 97 6A 61 20 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000220616A97A0, 992 bytes long.
 Data: <&#144;&#150;ja    &#144;Hja    > 90 96 6A 61 20 02 00 00 90 48 6A 61 20 02 00 00 
{94} normal block at 0x00000220616A4470, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000002206169E1D0, 16 bytes long.
 Data: <`pja            > 60 70 6A 61 20 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000220616A7060, 40 bytes long.
 Data: <&#208;&#225;ia    pDja    > D0 E1 69 61 20 02 00 00 70 44 6A 61 20 02 00 00 
{71} normal block at 0x000002206169D370, 16 bytes long.
 Data: <&#128;&#234;&#182; &#246;           > 80 EA B6 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002206169D870, 16 bytes long.
 Data: <@&#233;&#182; &#246;           > 40 E9 B6 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002206169DE60, 16 bytes long.
 Data: <&#248;W&#179; &#246;           > F8 57 B3 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002206169DA50, 16 bytes long.
 Data: <&#216;W&#179; &#246;           > D8 57 B3 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002206169DE10, 16 bytes long.
 Data: <P &#179; &#246;           > 50 04 B3 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002206169DAF0, 16 bytes long.
 Data: <0 &#179; &#246;           > 30 04 B3 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002206169D730, 16 bytes long.
 Data: <&#224; &#179; &#246;           > E0 02 B3 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002206169DDC0, 16 bytes long.
 Data: <  &#179; &#246;           > 10 04 B3 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002206169DFA0, 16 bytes long.
 Data: <p &#179; &#246;           > 70 04 B3 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002206169DC30, 16 bytes long.
 Data: < &#192;&#177; &#246;           > 18 C0 B1 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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